Abstract: Chemically reactive, α, β-unsaturated carbonyl compounds are common environmental pollutants able to produce a wide range of adverse effects, including, e.g. mutagenicity. This toxic property can often be related to chemical structure, in particular to specific molecular substructures or fragments (alerts), which can then be used in specialized software or ...

Abstract: The risk of the presence of haloacetic acids in drinking water as chlorination by-products and the shortage of experimental mutagenicity data for most of them requires a research work. This paper describes a QSAR model to predict direct mutagenicity for these chemicals. The model, able to describe more than 90% of the variance in the experimental activity, was ...

Abstract: (Q)SAR models can be used to reduce animal testing as well as to minimise the testing costs. In particular, classification models have been widely used for estimating endpoints with binary activity. The aim of the present study was to develop and validate a classification-based quantitative structure-activity relationship (QSAR) model for endocrine disruption, ...

Abstract: The European regulation of chemicals named REACH implies the assessment of a large number of substances based on their hazardous properties. However, the complete characterization of physico-chemical, toxicological and eco-toxicological properties by experimental means is incompatible with the imposed calendar of REACH. Hence, there is a real need in evaluating ...

Abstract: Nanoporous carbon-based energy storage is a fast-growing research field thanks to high energy densities of carbon electrodes with nanoporous amorphous texture. To support the developments on electrical double-layer based ultra-capacitors it is necessary to improve understanding about relationships between the porous structure and energy storage behavior of ...

Abstract: Theoretical investigation of congener-specific soil sorption of polychlorinated biphenyls by DFT computation and potent QSAR analyses Purpose: Few studies have been conducted to understand well the underlying soil sorptive mechanism due to the limited experimental determination for the enormous number of polychlorinated biphenyl (PCB) congeners. The objective ...

Abstract: The rate constant for the nighttime degradation of 114 heterogeneous organic compounds, through reaction with nitrate radicals in the troposphere, is predicted here by quantitative structure–activity relationships modelling. The multiple linear regression approach is based on a variety of theoretical molecular descriptors, selected by the genetic algorithms-variable ...

Abstract: This paper describes the derivation of a simple QSAR model for the prediction of log BB from a set of 55 diverse organic compounds. The model contains two variables: polar surface area (PSA) and calculated logP, both of which can be rapidly computed. It therefore permits the prediction of log BB for large compound sets, such as virtual combinatorial libraries. ...

Abstract: In this study, a quantitative structure–property relationship (QSPR) is presented to predict the upper flammability limit percent (UFLP) of pure compounds. The obtained model is a five parameters multi-linear equation. The parameters of the model are calculated only from chemical structure. The average absolute error and squared correlation coefficient of the ...

Abstract: We propose interspecies quantitative structure–activity–activity relationships (QSAARs), that is, QSARs with descriptors, to estimate species-specific acute aquatic toxicity. Using training datasets consisting of more than 100 aromatic amines and phenols, we found that the descriptors that predicted acute toxicities to fish (Oryzias latipes) and algae were ...